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Free energy of adsorption for a peptide at a liquid/solid interface via nonequilibrium molecular dynamics
journal contribution
posted on 2017-05-25, 14:40 authored by M. Mijajlovic, M.J. Penna, Mark BiggsProtein adsorption is of wide interest including in many technological applications such as tissue engineering, nanotechnology, biosensors, drug delivery, and vaccine production among others. Understanding the fundamentals of such technologies and their design would be greatly aided by an ability to efficiently predict the conformation of an adsorbed protein and its free energy of adsorption. In the study reported here, we show that this is possible when data obtained from nonequilibrium thermodynamic integration (NETI) combined with steered molecular dynamics (SMD) is subject to bootstrapping. For the met-enkephalin pentapeptide at a water-graphite interface, we were able to obtain accurate predictions for the location of the adsorbed peptide and its free energy of adsorption from around 50 and 80 SMD simulations, respectively. It was also shown that adsorption in this system is both energetically and entropically driven. The free energy of adsorption was also decomposed into that associated with formation of the cavity in the water near the graphite surface sufficient to accommodate the adsorbed peptide and that associated with insertion of the peptide into this cavity. This decomposition reveals that the former is modestly energetically and entropically unfavorable, whereas the latter is the opposite in both regards to a much greater extent. © 2013 American Chemical Society.
History
School
- Science
Department
- Chemistry
Published in
LangmuirVolume
29Issue
9Pages
2919 - 2926Citation
MIJAJLOVIC, M., PENNA, M.J. and BIGGS, M.J., 2013. Free energy of adsorption for a peptide at a liquid/solid interface via nonequilibrium molecular dynamics. Langmuir, 29(9), pp. 2919-2926.Publisher
© American Chemical Society (ACS)Version
- VoR (Version of Record)
Publisher statement
This work is made available according to the conditions of the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0) licence. Full details of this licence are available at: https://creativecommons.org/licenses/by-nc-nd/4.0/Publication date
2013Notes
This paper is in closed access.ISSN
0743-7463eISSN
1520-5827Publisher version
Language
- en